1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone

C12H20N4O2 — CID 50952666

IUPAC1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C12H20N4O2/c1-18-10-12(17)16-6-2-5-15(7-8-16)9-11-13-3-4-14-11/h3-4H,2,5-10H2,1H3,(H,13,14)
InChIKeyVJEPWZMUFQGWDV-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.09
Rot. Bonds4

About 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 50952666) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID50952666
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C12H20N4O2/c1-18-10-12(17)16-6-2-5-15(7-8-16)9-11-13-3-4-14-11/h3-4H,2,5-10H2,1H3,(H,13,14)
InChIKeyVJEPWZMUFQGWDV-UHFFFAOYSA-N
XLogP0.09
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-imidazol-1-ylpropan-2-yl)-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide
CID 53504539
2-(Cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 53614023
3-(1H-imidazol-2-yl)-1-[(2-methoxyethoxy)acetyl]piperidine
CID 70732754
[4-(1H-imidazol-2-ylmethyl)-2-methylmorpholin-2-yl]-morpholin-4-ylmethanone
CID 110268350
1-[6-[(Dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-ethoxyethanone
CID 118739501
Acetamide, N-(3-imidazol-1-ylpropyl)-2-methoxy-
CID 3148030
1-(2-methoxyethyl)-3-(2-(2-methyl-1H-imidazol-1-yl)ethyl)urea
CID 49670915
2-ethoxy-N-(3-imidazolylpropyl)acetamide
CID 4122977
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-propoxyacetamide
CID 71883562
N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-2-methoxybutanamide
CID 91761842
N-[3-(1H-Imidazol-2-YL)propyl]-2-(4-methyl-1,4-diazepan-1-YL)acetamide
CID 91788072
2-ethoxy-2-methyl-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]propanamide
CID 122562332

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone (CID 50952666) is 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is VJEPWZMUFQGWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-18-10-12(17)16-6-2-5-15(7-8-16)9-11-13-3-4-14-11/h3-4H,2,5-10H2,1H3,(H,13,14).
What are the key properties of 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 252.32 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 50952666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).